GENERAL INFO

Title: 000202389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 2 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1907.73178266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 5.1631 -1.7136 5.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5624 -162.1085 -167.0777 -7.3847 -1.5915 7.4514

JOB |

Energies

Energy Value Units
SCF Done: -1907.73159269 Eh
Zero-point correction 0.462863 Eh
Thermal correction to Energy 0.494243 Eh
Thermal correction to Enthalpy 0.495187 Eh
Thermal correction to Gibbs Free Energy 0.397985 Eh
Sum of electronic and zero-point Energies -1907.268730 Eh
Sum of electronic and thermal Energies -1907.237350 Eh
Sum of electronic and thermal Enthalpies -1907.236406 Eh
Sum of electronic and thermal Free Energies -1907.333608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6202 4.8480 1.9247 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3820 -161.4676 -167.4760 7.2135 -2.9217 -7.0582

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